Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cd hcp IMD_EAM_Schopf_CaCd__MO_145183423516_002 [3.08547665429, 5.70838744827] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.42738327 0. 0. ] [-7.71369164 13.36050583 0. ] [ 0. 0. 28.54193724]] Unrelaxed Cell Vector: [15.42738327145, -7.713691635725, 13.36050582699478, 0.0, 0.0, 28.54193724135] Unrelaxed Cell Energy: -188.730435349 Energy of Unrelaxed Cell With Vacancy: -188.730435349 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:51 -187.493958 0.1989 FIRE: 1 22:28:51 -187.496820 0.1941 FIRE: 2 22:28:51 -187.502273 0.1846 FIRE: 3 22:28:51 -187.509815 0.1708 FIRE: 4 22:28:51 -187.518770 0.1531 FIRE: 5 22:28:51 -187.528371 0.1320 FIRE: 6 22:28:51 -187.537859 0.1082 FIRE: 7 22:28:51 -187.546563 0.0826 FIRE: 8 22:28:51 -187.554660 0.0531 FIRE: 9 22:28:51 -187.561288 0.0369 FIRE: 10 22:28:51 -187.565755 0.0376 FIRE: 11 22:28:51 -187.567854 0.0398 FIRE: 12 22:28:51 -187.567833 0.0617 FIRE: 13 22:28:51 -187.568043 0.0607 FIRE: 14 22:28:51 -187.568447 0.0585 FIRE: 15 22:28:51 -187.569019 0.0554 FIRE: 16 22:28:51 -187.569722 0.0514 FIRE: 17 22:28:51 -187.570511 0.0465 FIRE: 18 22:28:51 -187.571336 0.0408 FIRE: 19 22:28:51 -187.572151 0.0346 FIRE: 20 22:28:51 -187.572986 0.0271 FIRE: 21 22:28:51 -187.573779 0.0184 FIRE: 22 22:28:52 -187.574462 0.0135 FIRE: 23 22:28:52 -187.574999 0.0128 FIRE: 24 22:28:52 -187.575421 0.0145 FIRE: 25 22:28:52 -187.575834 0.0175 FIRE: 26 22:28:52 -187.576370 0.0219 FIRE: 27 22:28:52 -187.577121 0.0229 FIRE: 28 22:28:52 -187.578070 0.0197 FIRE: 29 22:28:52 -187.579069 0.0125 FIRE: 30 22:28:52 -187.579939 0.0102 FIRE: 31 22:28:52 -187.580665 0.0140 FIRE: 32 22:28:52 -187.581385 0.0141 FIRE: 33 22:28:52 -187.582069 0.0102 FIRE: 34 22:28:52 -187.582367 0.0082 FIRE: 35 22:28:52 -187.582409 0.0077 FIRE: 36 22:28:52 -187.582484 0.0067 FIRE: 37 22:28:52 -187.582574 0.0060 FIRE: 38 22:28:52 -187.582661 0.0050 FIRE: 39 22:28:52 -187.582730 0.0040 FIRE: 40 22:28:52 -187.582774 0.0029 FIRE: 41 22:28:52 -187.582797 0.0024 FIRE: 42 22:28:52 -187.582807 0.0031 FIRE: 43 22:28:52 -187.582809 0.0030 FIRE: 44 22:28:52 -187.582814 0.0029 FIRE: 45 22:28:52 -187.582819 0.0027 FIRE: 46 22:28:52 -187.582826 0.0024 FIRE: 47 22:28:52 -187.582834 0.0021 FIRE: 48 22:28:52 -187.582842 0.0018 FIRE: 49 22:28:52 -187.582851 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.004265 Iterations: 229 Function evaluations: 468 Current VFE: 0.00426487157733 Energy of Supercell: -188.730435349 Unrelaxed Cell Volume: 5882.99686205 Current Relaxed Cell Volume: 5680.6368788 Current Relaxation Volume: 202.359983251 Current Cell: [[ 1.54588922e+01 0.00000000e+00 0.00000000e+00] [-7.72944611e+00 1.33877933e+01 0.00000000e+00] [ 5.05883141e-05 1.77080305e-04 2.74479339e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:09 -187.971249 0.0518 FIRE: 1 22:29:09 -187.971462 0.0504 FIRE: 2 22:29:09 -187.971867 0.0477 FIRE: 3 22:29:09 -187.972422 0.0438 FIRE: 4 22:29:09 -187.973076 0.0391 FIRE: 5 22:29:09 -187.973769 0.0340 FIRE: 6 22:29:09 -187.974449 0.0289 FIRE: 7 22:29:09 -187.975076 0.0247 FIRE: 8 22:29:09 -187.975685 0.0217 FIRE: 9 22:29:09 -187.976261 0.0205 FIRE: 10 22:29:09 -187.976813 0.0203 FIRE: 11 22:29:09 -187.977373 0.0193 FIRE: 12 22:29:09 -187.977960 0.0160 FIRE: 13 22:29:09 -187.978548 0.0140 FIRE: 14 22:29:09 -187.979074 0.0138 FIRE: 15 22:29:09 -187.979526 0.0125 FIRE: 16 22:29:09 -187.979986 0.0107 FIRE: 17 22:29:09 -187.980504 0.0082 FIRE: 18 22:29:09 -187.980923 0.0062 FIRE: 19 22:29:09 -187.981054 0.0084 FIRE: 20 22:29:09 -187.981099 0.0074 FIRE: 21 22:29:09 -187.981180 0.0058 FIRE: 22 22:29:09 -187.981278 0.0055 FIRE: 23 22:29:09 -187.981377 0.0051 FIRE: 24 22:29:09 -187.981466 0.0047 FIRE: 25 22:29:09 -187.981544 0.0056 FIRE: 26 22:29:09 -187.981615 0.0063 FIRE: 27 22:29:09 -187.981691 0.0059 FIRE: 28 22:29:09 -187.981766 0.0041 FIRE: 29 22:29:09 -187.981828 0.0021 FIRE: 30 22:29:09 -187.981866 0.0033 FIRE: 31 22:29:09 -187.981886 0.0046 FIRE: 32 22:29:09 -187.981899 0.0042 FIRE: 33 22:29:09 -187.981902 0.0040 FIRE: 34 22:29:09 -187.981909 0.0036 FIRE: 35 22:29:09 -187.981918 0.0031 FIRE: 36 22:29:09 -187.981927 0.0026 FIRE: 37 22:29:09 -187.981937 0.0021 FIRE: 38 22:29:09 -187.981946 0.0020 FIRE: 39 22:29:09 -187.981954 0.0019 FIRE: 40 22:29:10 -187.981963 0.0019 FIRE: 41 22:29:10 -187.981972 0.0016 FIRE: 42 22:29:10 -187.981981 0.0014 FIRE: 43 22:29:10 -187.981988 0.0011 FIRE: 44 22:29:10 -187.981992 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.006480 Iterations: 178 Function evaluations: 396 Current VFE: -0.00648040914348 Energy of Supercell: -188.730435349 Unrelaxed Cell Volume: 5882.99686205 Current Relaxed Cell Volume: 5680.43753329 Current Relaxation Volume: 202.559328762 Current Cell: [[ 1.54592666e+01 0.00000000e+00 0.00000000e+00] [-7.72963355e+00 1.33881178e+01 0.00000000e+00] [ 5.15362164e-05 1.77772239e-04 2.74456410e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:22 -187.981994 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.006480 Iterations: 277 Function evaluations: 533 Step Time Energy fmax FIRE: 0 22:29:40 -187.981994 0.0007 FIRE: 1 22:29:40 -187.981994 0.0007 FIRE: 2 22:29:40 -187.981995 0.0007 FIRE: 3 22:29:40 -187.981995 0.0007 FIRE: 4 22:29:40 -187.981996 0.0007 FIRE: 5 22:29:40 -187.981996 0.0007 FIRE: 6 22:29:40 -187.981997 0.0007 FIRE: 7 22:29:40 -187.981998 0.0007 FIRE: 8 22:29:40 -187.981999 0.0007 FIRE: 9 22:29:40 -187.982000 0.0006 FIRE: 10 22:29:40 -187.982001 0.0006 FIRE: 11 22:29:40 -187.982003 0.0005 FIRE: 12 22:29:40 -187.982004 0.0005 FIRE: 13 22:29:40 -187.982006 0.0004 FIRE: 14 22:29:40 -187.982008 0.0003 FIRE: 15 22:29:40 -187.982010 0.0004 FIRE: 16 22:29:40 -187.982012 0.0004 FIRE: 17 22:29:40 -187.982014 0.0003 FIRE: 18 22:29:40 -187.982016 0.0002 FIRE: 19 22:29:40 -187.982017 0.0003 Optimization terminated successfully. Current function value: -0.006505 Iterations: 231 Function evaluations: 513 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.00650491557533 Vacancy Formation Energy (unrelaxed): 0.481555236082 Unrelaxed Cell Volume: 5882.99686205 Relaxed Cell Volume: 5680.43753329 Relaxation Volume: 202.559328762 Relaxed Cell Vector: [15.459167996858156, -7.729584038151212, 13.38803250264256, 5.278727139356403e-05, 0.00017718970952794444, 27.446544124652604] Unrelaxed Cell Vector: [15.42738327145, -7.713691635725, 13.36050582699478, 0.0, 0.0, 28.54193724135] Relaxed Cell: [[ 1.54591680e+01 0.00000000e+00 0.00000000e+00] [-7.72958404e+00 1.33880325e+01 0.00000000e+00] [ 5.27872714e-05 1.77189710e-04 2.74465441e+01]] Unrelaxed Cell: [[15.42738327 0. 0. ] [-7.71369164 13.36050583 0. ] [ 0. 0. 28.54193724]] Supercell Size: 6 Unrelaxed Cell: [[18.51285993 0. 0. ] [-9.25642996 16.03260699 0. ] [ 0. 0. 34.25032469]] Unrelaxed Cell Vector: [18.51285992574, -9.25642996287, 16.032606992393735, 0.0, 0.0, 34.25032468962] Unrelaxed Cell Energy: -326.126192282 Energy of Unrelaxed Cell With Vacancy: -326.126192282 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:57 -324.889715 0.1989 FIRE: 1 22:29:57 -324.892584 0.1941 FIRE: 2 22:29:57 -324.898052 0.1846 FIRE: 3 22:29:57 -324.905617 0.1708 FIRE: 4 22:29:57 -324.914600 0.1531 FIRE: 5 22:29:57 -324.924233 0.1319 FIRE: 6 22:29:57 -324.933744 0.1081 FIRE: 7 22:29:57 -324.942451 0.0824 FIRE: 8 22:29:57 -324.950518 0.0528 FIRE: 9 22:29:57 -324.957080 0.0382 FIRE: 10 22:29:57 -324.961499 0.0360 FIRE: 11 22:29:57 -324.963731 0.0410 FIRE: 12 22:29:57 -324.964242 0.0631 FIRE: 13 22:29:57 -324.964491 0.0620 FIRE: 14 22:29:58 -324.964972 0.0597 FIRE: 15 22:29:58 -324.965655 0.0564 FIRE: 16 22:29:58 -324.966494 0.0522 FIRE: 17 22:29:58 -324.967436 0.0470 FIRE: 18 22:29:58 -324.968421 0.0409 FIRE: 19 22:29:58 -324.969390 0.0342 FIRE: 20 22:29:58 -324.970375 0.0261 FIRE: 21 22:29:58 -324.971288 0.0167 FIRE: 22 22:29:58 -324.972026 0.0137 FIRE: 23 22:29:58 -324.972518 0.0129 FIRE: 24 22:29:58 -324.972788 0.0147 FIRE: 25 22:29:58 -324.972978 0.0224 FIRE: 26 22:29:58 -324.973297 0.0270 FIRE: 27 22:29:58 -324.973929 0.0276 FIRE: 28 22:29:58 -324.974939 0.0236 FIRE: 29 22:29:58 -324.976186 0.0149 FIRE: 30 22:29:58 -324.977325 0.0091 FIRE: 31 22:29:58 -324.978016 0.0103 FIRE: 32 22:29:58 -324.978343 0.0187 FIRE: 33 22:29:58 -324.978782 0.0195 FIRE: 34 22:29:58 -324.979574 0.0117 FIRE: 35 22:29:58 -324.980223 0.0075 FIRE: 36 22:29:58 -324.980211 0.0132 FIRE: 37 22:29:58 -324.980324 0.0116 FIRE: 38 22:29:58 -324.980502 0.0087 FIRE: 39 22:29:58 -324.980673 0.0048 FIRE: 40 22:29:58 -324.980773 0.0030 FIRE: 41 22:29:58 -324.980790 0.0034 FIRE: 42 22:29:58 -324.980794 0.0033 FIRE: 43 22:29:58 -324.980802 0.0031 FIRE: 44 22:29:58 -324.980813 0.0027 FIRE: 45 22:29:58 -324.980825 0.0024 FIRE: 46 22:29:58 -324.980839 0.0023 FIRE: 47 22:29:58 -324.980853 0.0021 FIRE: 48 22:29:58 -324.980866 0.0020 FIRE: 49 22:29:58 -324.980880 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.199158 Iterations: 238 Function evaluations: 471 Current VFE: -0.199158171206 Energy of Supercell: -326.126192282 Unrelaxed Cell Volume: 10165.8185776 Current Relaxed Cell Volume: 9831.91470996 Current Relaxation Volume: 333.903867668 Current Cell: [[ 1.85482091e+01 0.00000000e+00 0.00000000e+00] [-9.27410446e+00 1.60632201e+01 0.00000000e+00] [ 4.59605183e-05 1.30237142e-04 3.29992074e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:25 -325.570429 0.0477 FIRE: 1 22:30:25 -325.570607 0.0464 FIRE: 2 22:30:25 -325.570946 0.0438 FIRE: 3 22:30:25 -325.571408 0.0401 FIRE: 4 22:30:25 -325.571949 0.0356 FIRE: 5 22:30:25 -325.572518 0.0306 FIRE: 6 22:30:25 -325.573069 0.0257 FIRE: 7 22:30:25 -325.573567 0.0217 FIRE: 8 22:30:25 -325.574040 0.0190 FIRE: 9 22:30:25 -325.574474 0.0183 FIRE: 10 22:30:25 -325.574884 0.0186 FIRE: 11 22:30:25 -325.575304 0.0181 FIRE: 12 22:30:25 -325.575760 0.0153 FIRE: 13 22:30:25 -325.576235 0.0116 FIRE: 14 22:30:25 -325.576671 0.0117 FIRE: 15 22:30:25 -325.577025 0.0110 FIRE: 16 22:30:25 -325.577333 0.0103 FIRE: 17 22:30:25 -325.577654 0.0085 FIRE: 18 22:30:25 -325.577944 0.0058 FIRE: 19 22:30:25 -325.578117 0.0069 FIRE: 20 22:30:25 -325.578155 0.0062 FIRE: 21 22:30:25 -325.578223 0.0051 FIRE: 22 22:30:25 -325.578306 0.0042 FIRE: 23 22:30:25 -325.578389 0.0039 FIRE: 24 22:30:25 -325.578462 0.0036 FIRE: 25 22:30:25 -325.578525 0.0044 FIRE: 26 22:30:25 -325.578585 0.0050 FIRE: 27 22:30:25 -325.578651 0.0046 FIRE: 28 22:30:25 -325.578725 0.0034 FIRE: 29 22:30:25 -325.578797 0.0022 FIRE: 30 22:30:25 -325.578858 0.0023 FIRE: 31 22:30:25 -325.578908 0.0031 FIRE: 32 22:30:25 -325.578952 0.0031 FIRE: 33 22:30:25 -325.578987 0.0039 FIRE: 34 22:30:25 -325.579022 0.0048 FIRE: 35 22:30:25 -325.579073 0.0035 FIRE: 36 22:30:25 -325.579118 0.0025 FIRE: 37 22:30:26 -325.579146 0.0030 FIRE: 38 22:30:26 -325.579165 0.0021 FIRE: 39 22:30:26 -325.579170 0.0019 FIRE: 40 22:30:26 -325.579176 0.0017 FIRE: 41 22:30:26 -325.579183 0.0014 FIRE: 42 22:30:26 -325.579188 0.0010 FIRE: 43 22:30:26 -325.579192 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.207922 Iterations: 177 Function evaluations: 393 Current VFE: -0.207922048088 Energy of Supercell: -326.126192282 Unrelaxed Cell Volume: 10165.8185776 Current Relaxed Cell Volume: 9832.221305 Current Relaxation Volume: 333.597272629 Current Cell: [[ 1.85482174e+01 0.00000000e+00 0.00000000e+00] [-9.27410933e+00 1.60632276e+01 0.00000000e+00] [ 4.67863279e-05 1.31008727e-04 3.30002063e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:49 -325.579193 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.207922 Iterations: 302 Function evaluations: 572 Step Time Energy fmax FIRE: 0 22:31:22 -325.579193 0.0007 FIRE: 1 22:31:22 -325.579193 0.0007 FIRE: 2 22:31:22 -325.579193 0.0007 FIRE: 3 22:31:22 -325.579194 0.0007 FIRE: 4 22:31:22 -325.579194 0.0007 FIRE: 5 22:31:22 -325.579195 0.0007 FIRE: 6 22:31:22 -325.579196 0.0007 FIRE: 7 22:31:22 -325.579196 0.0007 FIRE: 8 22:31:22 -325.579197 0.0007 FIRE: 9 22:31:23 -325.579198 0.0007 FIRE: 10 22:31:23 -325.579199 0.0007 FIRE: 11 22:31:23 -325.579200 0.0006 FIRE: 12 22:31:23 -325.579201 0.0006 FIRE: 13 22:31:23 -325.579202 0.0005 FIRE: 14 22:31:23 -325.579203 0.0004 FIRE: 15 22:31:23 -325.579204 0.0003 FIRE: 16 22:31:23 -325.579205 0.0002 FIRE: 17 22:31:23 -325.579206 0.0002 FIRE: 18 22:31:23 -325.579206 0.0003 FIRE: 19 22:31:23 -325.579206 0.0003 Optimization terminated successfully. Current function value: -0.207935 Iterations: 242 Function evaluations: 530 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.207935084403 Vacancy Formation Energy (unrelaxed): 0.481555236082 Unrelaxed Cell Volume: 10165.8185776 Relaxed Cell Volume: 9832.221305 Relaxation Volume: 333.597272629 Relaxed Cell Vector: [18.548225988165065, -9.274113604087924, 16.06323399258131, 4.817382643632315e-05, 0.0001294793000516064, 33.000120574563496] Unrelaxed Cell Vector: [18.51285992574, -9.25642996287, 16.032606992393735, 0.0, 0.0, 34.25032468962] Relaxed Cell: [[ 1.85482260e+01 0.00000000e+00 0.00000000e+00] [-9.27411360e+00 1.60632340e+01 0.00000000e+00] [ 4.81738264e-05 1.29479300e-04 3.30001206e+01]] Unrelaxed Cell: [[18.51285993 0. 0. ] [-9.25642996 16.03260699 0. ] [ 0. 0. 34.25032469]] Supercell Size: 7 Unrelaxed Cell: [[ 21.59833658 0. 0. ] [-10.79916829 18.70470816 0. ] [ 0. 0. 39.95871214]] Unrelaxed Cell Vector: [21.59833658003, -10.799168290015, 18.70470815779269, 0.0, 0.0, 39.95871213789] Unrelaxed Cell Energy: -517.876314596 Energy of Unrelaxed Cell With Vacancy: -517.876314596 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:55 -516.639838 0.1989 FIRE: 1 22:31:55 -516.642706 0.1941 FIRE: 2 22:31:55 -516.648175 0.1847 FIRE: 3 22:31:55 -516.655741 0.1708 FIRE: 4 22:31:55 -516.664729 0.1531 FIRE: 5 22:31:55 -516.674369 0.1320 FIRE: 6 22:31:55 -516.683892 0.1082 FIRE: 7 22:31:55 -516.692615 0.0824 FIRE: 8 22:31:55 -516.700701 0.0528 FIRE: 9 22:31:55 -516.707276 0.0378 FIRE: 10 22:31:55 -516.711678 0.0354 FIRE: 11 22:31:55 -516.713844 0.0410 FIRE: 12 22:31:56 -516.714270 0.0632 FIRE: 13 22:31:56 -516.714525 0.0621 FIRE: 14 22:31:56 -516.715019 0.0599 FIRE: 15 22:31:56 -516.715720 0.0567 FIRE: 16 22:31:56 -516.716588 0.0524 FIRE: 17 22:31:56 -516.717568 0.0472 FIRE: 18 22:31:56 -516.718605 0.0413 FIRE: 19 22:31:56 -516.719638 0.0346 FIRE: 20 22:31:56 -516.720710 0.0266 FIRE: 21 22:31:56 -516.721737 0.0172 FIRE: 22 22:31:56 -516.722616 0.0138 FIRE: 23 22:31:56 -516.723258 0.0127 FIRE: 24 22:31:56 -516.723653 0.0144 FIRE: 25 22:31:56 -516.723902 0.0225 FIRE: 26 22:31:56 -516.724184 0.0274 FIRE: 27 22:31:56 -516.724682 0.0282 FIRE: 28 22:31:56 -516.725500 0.0245 FIRE: 29 22:31:56 -516.726587 0.0163 FIRE: 30 22:31:56 -516.727723 0.0101 FIRE: 31 22:31:56 -516.728604 0.0082 FIRE: 32 22:31:56 -516.729074 0.0175 FIRE: 33 22:31:56 -516.729334 0.0200 FIRE: 34 22:31:56 -516.729437 0.0189 FIRE: 35 22:31:56 -516.729622 0.0168 FIRE: 36 22:31:56 -516.729853 0.0138 FIRE: 37 22:31:57 -516.730087 0.0101 FIRE: 38 22:31:57 -516.730287 0.0059 FIRE: 39 22:31:57 -516.730429 0.0046 FIRE: 40 22:31:57 -516.730515 0.0039 FIRE: 41 22:31:57 -516.730573 0.0058 FIRE: 42 22:31:57 -516.730637 0.0083 FIRE: 43 22:31:57 -516.730745 0.0093 FIRE: 44 22:31:57 -516.730917 0.0085 FIRE: 45 22:31:57 -516.731133 0.0058 FIRE: 46 22:31:57 -516.731336 0.0028 FIRE: 47 22:31:57 -516.731472 0.0031 FIRE: 48 22:31:57 -516.731577 0.0060 FIRE: 49 22:31:57 -516.731744 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.479066 Iterations: 216 Function evaluations: 454 Current VFE: -0.479066375976 Energy of Supercell: -517.876314596 Unrelaxed Cell Volume: 16142.9433895 Current Relaxed Cell Volume: 15624.7435785 Current Relaxation Volume: 518.199811016 Current Cell: [[ 2.16385477e+01 0.00000000e+00 0.00000000e+00] [-1.08192747e+01 1.87395315e+01 0.00000000e+00] [-2.39186993e-05 1.82279210e-04 3.85324000e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:37 -517.600459 0.0479 FIRE: 1 22:32:37 -517.600635 0.0467 FIRE: 2 22:32:37 -517.600970 0.0443 FIRE: 3 22:32:38 -517.601431 0.0409 FIRE: 4 22:32:38 -517.601977 0.0368 FIRE: 5 22:32:38 -517.602561 0.0323 FIRE: 6 22:32:38 -517.603143 0.0279 FIRE: 7 22:32:38 -517.603692 0.0243 FIRE: 8 22:32:38 -517.604243 0.0217 FIRE: 9 22:32:38 -517.604785 0.0205 FIRE: 10 22:32:38 -517.605333 0.0201 FIRE: 11 22:32:38 -517.605913 0.0190 FIRE: 12 22:32:38 -517.606540 0.0158 FIRE: 13 22:32:38 -517.607191 0.0122 FIRE: 14 22:32:38 -517.607796 0.0124 FIRE: 15 22:32:38 -517.608309 0.0119 FIRE: 16 22:32:38 -517.608763 0.0100 FIRE: 17 22:32:38 -517.609188 0.0077 FIRE: 18 22:32:38 -517.609501 0.0056 FIRE: 19 22:32:38 -517.609657 0.0078 FIRE: 20 22:32:38 -517.609702 0.0070 FIRE: 21 22:32:38 -517.609782 0.0056 FIRE: 22 22:32:39 -517.609879 0.0046 FIRE: 23 22:32:39 -517.609978 0.0043 FIRE: 24 22:32:39 -517.610067 0.0039 FIRE: 25 22:32:39 -517.610146 0.0049 FIRE: 26 22:32:39 -517.610220 0.0053 FIRE: 27 22:32:39 -517.610301 0.0047 FIRE: 28 22:32:39 -517.610386 0.0032 FIRE: 29 22:32:39 -517.610468 0.0023 FIRE: 30 22:32:39 -517.610535 0.0029 FIRE: 31 22:32:39 -517.610594 0.0038 FIRE: 32 22:32:39 -517.610653 0.0034 FIRE: 33 22:32:39 -517.610709 0.0042 FIRE: 34 22:32:39 -517.610767 0.0056 FIRE: 35 22:32:39 -517.610852 0.0045 FIRE: 36 22:32:39 -517.610941 0.0021 FIRE: 37 22:32:39 -517.611002 0.0036 FIRE: 38 22:32:39 -517.611060 0.0019 FIRE: 39 22:32:39 -517.611082 0.0027 FIRE: 40 22:32:39 -517.611091 0.0018 FIRE: 41 22:32:39 -517.611102 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.489713 Iterations: 196 Function evaluations: 426 Current VFE: -0.489713342096 Energy of Supercell: -517.876314596 Unrelaxed Cell Volume: 16142.9433895 Current Relaxed Cell Volume: 15625.565049 Current Relaxation Volume: 517.378340422 Current Cell: [[ 2.16382589e+01 0.00000000e+00 0.00000000e+00] [-1.08191287e+01 1.87392819e+01 0.00000000e+00] [-2.45852117e-05 1.81263066e-04 3.85354536e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:16 -517.611106 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.489713 Iterations: 177 Function evaluations: 392 Step Time Energy fmax FIRE: 0 22:33:49 -517.611106 0.0008 FIRE: 1 22:33:49 -517.611107 0.0008 FIRE: 2 22:33:49 -517.611107 0.0008 FIRE: 3 22:33:49 -517.611108 0.0007 FIRE: 4 22:33:49 -517.611110 0.0007 FIRE: 5 22:33:49 -517.611111 0.0007 FIRE: 6 22:33:49 -517.611113 0.0006 FIRE: 7 22:33:49 -517.611115 0.0006 FIRE: 8 22:33:49 -517.611117 0.0006 FIRE: 9 22:33:49 -517.611119 0.0005 FIRE: 10 22:33:49 -517.611121 0.0004 FIRE: 11 22:33:49 -517.611123 0.0004 FIRE: 12 22:33:49 -517.611126 0.0004 FIRE: 13 22:33:49 -517.611127 0.0004 FIRE: 14 22:33:49 -517.611128 0.0004 FIRE: 15 22:33:49 -517.611129 0.0003 FIRE: 16 22:33:49 -517.611129 0.0003 FIRE: 17 22:33:49 -517.611129 0.0003 FIRE: 18 22:33:49 -517.611129 0.0003 FIRE: 19 22:33:49 -517.611129 0.0003 Optimization terminated successfully. Current function value: -0.489736 Iterations: 309 Function evaluations: 628 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.489736376601 Vacancy Formation Energy (unrelaxed): 0.481555236083 Unrelaxed Cell Volume: 16142.9433895 Relaxed Cell Volume: 15625.565049 Relaxation Volume: 517.378340422 Relaxed Cell Vector: [21.63824101810946, -10.819120599758413, 18.739266392529576, -4.964876181793466e-05, 2.387604846107405e-06, 38.5355487089714] Unrelaxed Cell Vector: [21.59833658003, -10.799168290015, 18.70470815779269, 0.0, 0.0, 39.95871213789] Relaxed Cell: [[ 2.16382410e+01 0.00000000e+00 0.00000000e+00] [-1.08191206e+01 1.87392664e+01 0.00000000e+00] [-4.96487618e-05 2.38760485e-06 3.85355487e+01]] Unrelaxed Cell: [[ 21.59833658 0. 0. ] [-10.79916829 18.70470816 0. ] [ 0. 0. 39.95871214]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.48155523608150475, 0.48155523608176054, 0.4815552360831816] Formation Energy By Size: [-0.00650491557533428, -0.20793508440283404, -0.4897363766012859] Relaxation Volume By Size: [202.55932876205225, 333.59727262936576, 517.3783404223832] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -7.59105191e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.00650492 -0.20793508] Fitting Results: (array([-0.48462488, 59.76499515]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [202.55932876 333.59727263] Fitting Results: (array([ 513.59444827, -38879.38993865]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -8.29021784e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.20793508 -0.48973638] Fitting Results: (array([ -0.96902046, 164.39444202]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [333.59727263 517.37834042] Fitting Results: (array([ 829.95086517, -107212.37598936]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.48155524 0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -2.94509792e-10]), array([4.71512303e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.00650492 -0.20793508 -0.48973638] Fitting Results: (array([-0.70177824, 90.13515614]), array([0.00910091]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [202.55932876 333.59727263 517.37834042] Fitting Results: (array([ 655.41626179, -58713.99529846]), array([3881.83919415]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.48155524 0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -4.86815345e-09, 1.94975064e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.00650492 -0.20793508 -0.48973638] Fitting Results: (array([-1.47685455e+00, 7.25551104e+02, -2.70878700e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [202.55932876 333.59727263 517.37834042] Fitting Results: (array([ 1.16161485e+03, -4.73701080e+05, 1.76909570e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.48155524 0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -2.67156212e-09, 4.57071539e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.00650492 -0.20793508 -0.48973638] Fitting Results: (array([-1.33750648e+00, 4.20378846e+02, -6.35009124e+03]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [202.55932876 333.59727263 517.37834042] Fitting Results: (array([ 1.07060730e+03, -2.74394553e+05, 4.14721390e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.48155524 0.48155524 0.48155524] Fitting Results: (array([ 4.81555236e-01, -1.94657584e-09, 1.48117299e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.00650492 -0.20793508 -0.48973638] Fitting Results: (array([-1.24677023e+00, 3.19656560e+02, -2.05779245e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [202.55932876 333.59727263 517.37834042] Fitting Results: (array([ 1.01134789e+03, -2.08613315e+05, 1.34393430e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.4815552360821121, 0.4815552360855985]) list([0.48155523608367506]) list([0.48155523608925377]) list([0.48155523608825085]) list([0.481555236087598])] Formation Energy Fits By Size: [list([-0.4846248767483005, -0.9690204641199127]) list([-0.7017782423540826]) list([-1.4768545476546662]) list([-1.3375064844017022]) list([-1.246770227521065])] Relaxation Volume Fits By Size: [list([513.5944482712799, 829.9508651727122]) list([655.4162617892242]) list([1161.6148506338902]) list([1070.6073040291308]) list([1011.3478932125232])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.4815552360855985 "source-unit" "eV" "source-std-uncert-value" 2.3034504806674083e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-c" { "source-value" 5.70838744827 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7549217413941655 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.08547665429 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.70838744827 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -0.9690204641199127 "source-unit" "eV" "source-std-uncert-value" 0.5078340840571568 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "host-c" { "source-value" 5.70838744827 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7549217413941655 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.08547665429 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.08547665429 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.70838744827 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 829.9508651727122 "source-unit" "angstrom^3" "source-std-uncert-value" 331.6639857072067 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } 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